3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane

C40H54F3NO2Si2 — CID 134952003

About 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane

3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane (PubChem CID 134952003) has the molecular formula C40H54F3NO2Si2 and a molecular weight of 694.04 g/mol. Its IUPAC name is 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
• PubChem CID: 134952003
• Molecular Formula: C40H54F3NO2Si2
• Molecular Weight: 694.04 g/mol
• Exact Mass: 693.36
• IUPAC Name: 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](C#CC[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN(Cc2ccccc2)[C@@H](C(F)(F)F)O1)(C(C)C)C(C)C
• InChI: InChI=1S/C40H54F3NO2Si2/c1-31(2)47(32(3)4,33(5)6)27-19-26-39(29-44(37(46-39)40(41,42)43)28-34-20-13-10-14-21-34)30-45-48(38(7,8)9,35-22-15-11-16-23-35)36-24-17-12-18-25-36/h10-18,20-25,31-33,37H,26,28-30H2,1-9H3/t37-,39-/m1/s1
• InChIKey: NXNAVWADCDCJRW-XCEDALPCSA-N
• XLogP: 9.33
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.04
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?

The IUPAC name of 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane (CID 134952003) is 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?

The canonical SMILES for 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane is CC(C)[Si](C#CC[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN(Cc2ccccc2)[C@@H](C(F)(F)F)O1)(C(C)C)C(C)C.

What is the InChIKey of 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?

The InChIKey is NXNAVWADCDCJRW-XCEDALPCSA-N. The full InChI is InChI=1S/C40H54F3NO2Si2/c1-31(2)47(32(3)4,33(5)6)27-19-26-39(29-44(37(46-39)40(41,42)43)28-34-20-13-10-14-21-34)30-45-48(38(7,8)9,35-22-15-11-16-23-35)36-24-17-12-18-25-36/h10-18,20-25,31-33,37H,26,28-30H2,1-9H3/t37-,39-/m1/s1.

What are the key properties of 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane?

3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane has a molecular weight of 694.04 g/mol, XLogP of 9.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5R)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 134952003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).